SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 821
            [topology] => 3<sup>2</sup>,4T191
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3752]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2011
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T191
            [sp_atoms] => 
            [caid] => 184
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.952
            [e_gap] => 
            [energy] => 0.805
            [bulk_mod] => 292.4
            [shear_mod] => 199.3
            [vicker_hard] => 23.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 822
            [topology] => 3<sup>2</sup>,4T191
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3752]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2011
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T191
            [sp_atoms] => 
            [caid] => 184
            [nn] => 1
            [name] => 3D-(7,0)
            [pressure] => 
            [density] => 3.020
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 273.9
            [shear_mod] => 201.6
            [vicker_hard] => 49.8
            [ref_file] => /References/2011_ACSNano_7226
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 184

Topology: 3²,4T191

# of independent nodes (IN): 3
Transitivity: [3752]
Space Group: Cmcm
Pearson: oS24
Coordination Number (CN): 3, 4 (2:1)

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T191 (SACADA #184)		2.952		0.805	292.4	199.3	23.0	SACADA¹
3D-(7,0)		3.020			273.9	201.6	49.8	doi: 10.1021/nn202053t

Elasticity tensor (kBar)¹

3168.6588	543.6014	142.8132	0.0000	-0.0000	-0.0000
543.6014	11740.0911	1698.6713	-0.0000	-0.0000	0.0000
142.8132	1698.6713	12161.8047	0.0000	-0.0000	0.0000
0.0000	-0.0000	0.0000	341.2941	0.0000	-0.0000
-0.0000	-0.0000	-0.0000	0.0000	4970.8980	0.0000
-0.0000	0.0000	0.0000	-0.0000	0.0000	1103.6660

¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy and properties of carbon allotropes.

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Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976